methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C28H32F2N6O6 — CID 10745901

About methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10745901) has the molecular formula C28H32F2N6O6 and a molecular weight of 586.60 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10745901
• Molecular Formula: C28H32F2N6O6
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.24
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])C[C@@H]2C)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C28H32F2N6O6/c1-17-16-34(22-7-4-5-8-23(22)36(40)41)14-13-33(17)12-6-11-31-27(38)35-25(19-9-10-20(29)21(30)15-19)24(26(37)42-3)18(2)32-28(35)39/h4-5,7-10,15,17,25H,6,11-14,16H2,1-3H3,(H,31,38)(H,32,39)/t17-,25?/m0/s1
• InChIKey: JCWKQYAUPMXURC-LFUZPPSTSA-N
• XLogP: 3.70
• TPSA: 137.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10745901) is methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])C[C@@H]2C)C1c1ccc(F)c(F)c1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is JCWKQYAUPMXURC-LFUZPPSTSA-N. The full InChI is InChI=1S/C28H32F2N6O6/c1-17-16-34(22-7-4-5-8-23(22)36(40)41)14-13-33(17)12-6-11-31-27(38)35-25(19-9-10-20(29)21(30)15-19)24(26(37)42-3)18(2)32-28(35)39/h4-5,7-10,15,17,25H,6,11-14,16H2,1-3H3,(H,31,38)(H,32,39)/t17-,25?/m0/s1.

What are the key properties of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 586.60 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[(2S)-2-methyl-4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10745901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).